ID: ALA5176121

Max Phase: Preclinical

Molecular Formula: C30H23BrO5SSe

Molecular Weight: 654.44

Representations

Canonical SMILES:  O=S(=O)(Oc1cccc(Br)c1)C1CC2OC1C(c1ccc([Se]c3ccccc3)cc1)=C2c1ccc(O)cc1

Standard InChI:  InChI=1S/C30H23BrO5SSe/c31-21-5-4-6-23(17-21)36-37(33,34)27-18-26-28(19-9-13-22(32)14-10-19)29(30(27)35-26)20-11-15-25(16-12-20)38-24-7-2-1-3-8-24/h1-17,26-27,30,32H,18H2

Standard InChI Key:  QFSDRHYAFOPSFU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 654.44

Molecular Weight (Monoisotopic): 653.9615

AlogP:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Deng X, Xie B, Li Q, Xiao Y, Hu Z, Deng X, Fang P, Dong C, Zhou HB, Huang J..  (2022)  Discovery of Novel Bicyclic Phenylselenyl-Containing Hybrids: An Orally Bioavailable, Potential, and Multiacting Class of Estrogen Receptor Modulators against Endocrine-Resistant Breast Cancer.,  65  (11.0): [PMID:35611405] [10.1021/acs.jmedchem.2c00525]

Source

Source(1):

• Scientific Literature